2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol

C49H35BrN2S — CID 144896905

IUPAC2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol
SMILESBrc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc1.CS
InChIInChI=1S/C48H31BrN2.CH4S/c49-38-23-19-32(20-24-38)35-27-36(33-22-26-47-44(30-33)42-16-8-10-18-46(42)50(47)39-11-3-1-4-12-39)29-37(28-35)34-21-25-43-41-15-7-9-17-45(41)51(48(43)31-34)40-13-5-2-6-14-40;1-2/h1-31H;2H,1H3
InChIKeyDKDZMSLFWGATRN-UHFFFAOYSA-N
MW763.80 g/mol
LogP14.19
Rot. Bonds5

About 2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol

2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol (PubChem CID 144896905) has the molecular formula C49H35BrN2S and a molecular weight of 763.80 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol
PubChem CID144896905
Molecular FormulaC49H35BrN2S
Molecular Weight763.80 g/mol
Exact Mass762.17
IUPAC Name2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol
SMILESBrc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc1.CS
InChIInChI=1S/C48H31BrN2.CH4S/c49-38-23-19-32(20-24-38)35-27-36(33-22-26-47-44(30-33)42-16-8-10-18-46(42)50(47)39-11-3-1-4-12-39)29-37(28-35)34-21-25-43-41-15-7-9-17-45(41)51(48(43)31-34)40-13-5-2-6-14-40;1-2/h1-31H;2H,1H3
InChIKeyDKDZMSLFWGATRN-UHFFFAOYSA-N
XLogP14.19
TPSA9.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.80
LogP ≤ 514.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-phenyl-2-[3-phenyl-5-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129225606
2-[3-(3-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole
CID 118289181
3-[3-(4-bromophenyl)-5-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 118289381
3-(3-bromo-5-phenylphenyl)-9-phenylcarbazole
CID 90030350
3,6-diphenyl-9-[3-phenyl-5-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118084408
3-phenyl-9-[3-(9-phenylcarbazol-2-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492182
9-[4-(3,5-diphenylphenyl)phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-2-yl]carbazole
CID 118231168
2-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-2-yl)carbazole;9-phenyl-3-(9-phenylcarbazol-2-yl)-6-(4-phenylphenyl)carbazole
CID 161163873
3-[3-(4-bromophenyl)phenyl]-9-(3,5-diphenylphenyl)carbazole
CID 90215090
9-phenyl-3-[4-[2-(3-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682010
6,9-diphenyl-2-[3-(4-phenylphenyl)-5-triphenylen-2-ylphenyl]carbazole
CID 122492360
3-(4-carbazol-9-ylphenyl)-9-phenyl-6-[3-(4-phenylphenyl)phenyl]carbazole;3-(4-carbazol-9-ylphenyl)-9-phenyl-6-[4-(3-phenylphenyl)phenyl]carbazole;2-phenyl-9-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165041671

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol?
The IUPAC name of 2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol (CID 144896905) is 2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol.
What is the SMILES notation for 2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol?
The canonical SMILES for 2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol is Brc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc1.CS.
What is the InChIKey of 2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol?
The InChIKey is DKDZMSLFWGATRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BrN2.CH4S/c49-38-23-19-32(20-24-38)35-27-36(33-22-26-47-44(30-33)42-16-8-10-18-46(42)50(47)39-11-3-1-4-12-39)29-37(28-35)34-21-25-43-41-15-7-9-17-45(41)51(48(43)31-34)40-13-5-2-6-14-40;1-2/h1-31H;2H,1H3.
What are the key properties of 2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol?
2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol has a molecular weight of 763.80 g/mol, XLogP of 14.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;methanethiol is sourced from PubChem (CID 144896905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).